Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface

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Science  30 Jun 1972:
Vol. 176, Issue 4042, pp. 1412-1414
DOI: 10.1126/science.176.4042.1412


A priori quantum mechanical calculations have been carried out at about 150 linear geometries for the fluorine plus hydrogen molecule system. An extended basis set of Gaussian functions was used, and electron correlation was treated explicitly by configuration interaction. Comparison with the experimental activation energy and exothermicity suggests that the theoretical potential surface is quite realistic.

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